2-phenyl-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 764183
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1cnccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H19N5/c1-2-6-15(7-3-1)18-23-17-13-21-10-8-16(17)19(24-18)22-12-14-5-4-9-20-11-14/h1-7,9,11,21H,8,10,12-13H2,(H,22,23,24)
• InChIKey: RPWBEAQDVVHTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-phenyl-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-phenyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.944147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15930872
• LogD (pH = 7.4): 1.9869157
• Log P: 2.7881467
• 摩尔折射率: 107.1318 cm^3
• 极化性: 36.75012 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: 0.01
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4